Authors:

Sefa Dag(Lawrence Berkeley National Laboratory)

Lin-Wang Wang(Lawrence Berkeley National Laboratory)

The self-organizing and electronic properties of organic
semiconducting material, poly(3-hexylthiophene) (P3HT), have been
investigated in terms of Ab initio density functional
calculations. We found that thiophene-thiophene interaction in
adjacent layers has a strong influence to create stacked planar
structures. Our calculations showed that P3HT chains tend to
stack into planar structures, in which adjacent
thiophene-thiophene rings along the stacking direction are
$180^o$ rotated with respect to each other. Theoretical powder
diffraction profile of this structure showed same structure with
experimental reflection peaks. We also showed enhanced transport
resulting from the organization of P3HT chains.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2009.MAR.D18.3